N,3-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 546589
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(noc1CN(C(=O)c1c(ccs1)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1sccc1C)C
• InChI: InChI=1S/C17H17N3O2S/c1-11-5-4-6-13(9-11)16-18-14(22-19-16)10-20(3)17(21)15-12(2)7-8-23-15/h4-9H,10H2,1-3H3
• InChIKey: PBGBCKFWRVMZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• 别名: N,3-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2007604
• LogD (pH = 7.4): 4.2007604
• Log P: 4.2007604
• 摩尔折射率: 101.8689 cm^3
• 极化性: 34.025677 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.17
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4